# -*- mode:sh -*-
############################################################################
# Sample input file for the waveplot tool
#
# For details about the syntax and the options see the manual
############################################################################

# General options
Options = {
    TotalChargeDensity = Yes             	#  Total density be plotted?
    PlottedLevels = 1:-1
    PlottedKPoints = { 1 }              	#  Kpoints to plot
    PlottedSpins = { 1 }                 	#  Spins to plot
    PlottedRegion = {                    	#  Plotted region (alternatively you  
	Box [Angstrom] = {                 	#  you could use OptimalCuboid{} or   
	    9     0.000000     0.000000	#  UnitCell{} to specify the region)
	    0.           7     0.000000	#                                     
	    0.0          0.0          7
	}
	Origin [Angstrom] = { -3.7675 -3.5 -3.5 }
    }
    NrOfPoints = { 100 100 100 }            # Number of grid points in each direction
    NrOfCachedGrids = -1                 # Nr of cached grids (speeds up things)
    Verbose = Yes                        # Wanna see a lot of messages?
}

DetailedXML = "detailed.xml"           # File containing the detailed xml output
# of DFTB+
EigenvecBin = "excitedOrbs.bin"        # File cointaining the binary eigenvecs

GroundState = No

#############################################################################
# Since the part below should be (in some future time) be generated by the 
# SK-generator tool, there is no serious data error checking. So be carefull!
#############################################################################

# Definition of the basis
Basis = {
    Resolution = 0.01
    C = {
	AtomicNumber = 6
	Orbital = {
	    AngularMomentum = 0
	    Occupation = 2.000000
	    Cutoff = 5.0
	    Exponents = {
		5.000000000000000e-01   1.140000000000000e+00   2.620000000000000e+00
		6.000000000000000e+00
	    }
	    Coefficients = {
		-5.171232639696000e-01   6.773263954720000e-02  -2.225281827092000e-03
		1.308444510734000e+01  -5.212739736338000e+00   7.538242674175000e-01
		-1.215154761544000e+01  -9.329029568076001e+00  -2.006616061528000e-02
		-7.500610238649000e+00  -4.778512145112000e+00  -6.236333225369000e+00
	    }
	}
	Orbital = {
	    AngularMomentum = 1
	    Occupation = 2.000000
	    Cutoff = 5.0
	    Exponents = {
		5.000000000000000e-01   1.140000000000000e+00   2.620000000000000e+00
		6.000000000000000e+00
	    }
	    Coefficients = {
		-2.302004373076000e-02   2.865521221155000e-03  -8.868108742828000e-05
		3.228406687797000e-01  -1.994592260910000e-01   3.517324557778000e-02
		1.328563289838000e+01  -7.908233500176000e+00   6.945422441225000e+00
		-5.876689745586000e+00  -1.246833563825000e+01  -2.019487289358000e+01
	    }
	}
    }
    
    H = {
	AtomicNumber = 1
	Orbital = {
	    AngularMomentum = 0
	    Occupation = 1.000000
	    Cutoff = 5.0
	    Exponents = {
		5.000000000000000e-01   1.000000000000000e+00   2.000000000000000e+00
	    }
	    Coefficients = {
		-2.276520915935000e+00   2.664106182380000e-01  -7.942749361803000e-03
		1.745369301500000e+01  -5.422967929262000e+00   9.637082466960000e-01
		-1.270143472317000e+01  -6.556866359468000e+00  -8.530648663672999e-01
	    }
	}
    }
    
}
